REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2cax_1_A DATA FIRST_RESID 19 DATA SEQUENCE MAKKDIMGDK TVRVRADLHH IIKIETAKNG GNVKEVMDQA LEEYIRKYLP DATA SEQUENCE DKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.302 176.300 0.004 0.000 1.140 19 M CA 0.000 55.302 55.300 0.004 0.000 0.988 19 M CB 0.000 32.602 32.600 0.004 0.000 1.302 20 A N 2.815 125.637 122.820 0.004 0.000 1.859 20 A HA -0.190 4.130 4.320 0.000 0.000 0.218 20 A C 1.840 179.427 177.584 0.004 0.000 1.209 20 A CA 2.504 54.544 52.037 0.004 0.000 0.639 20 A CB -0.474 18.528 19.000 0.003 0.000 0.835 20 A HN 0.890 nan 8.150 nan 0.000 0.450 21 K N -0.723 119.679 120.400 0.005 0.000 2.074 21 K HA -0.211 4.109 4.320 0.000 0.000 0.209 21 K C 2.213 178.817 176.600 0.006 0.000 1.048 21 K CA 1.939 58.230 56.287 0.005 0.000 0.926 21 K CB -0.163 32.341 32.500 0.006 0.000 0.713 21 K HN 0.520 nan 8.250 nan 0.000 0.444 22 K N 0.635 121.039 120.400 0.006 0.000 2.305 22 K HA -0.086 4.234 4.320 0.000 0.000 0.199 22 K C 1.280 177.884 176.600 0.006 0.000 1.047 22 K CA 0.914 57.205 56.287 0.007 0.000 0.976 22 K CB 0.294 32.798 32.500 0.007 0.000 0.765 22 K HN 0.076 nan 8.250 nan 0.000 0.474 23 D N 0.773 121.176 120.400 0.005 0.000 2.183 23 D HA -0.081 4.559 4.640 0.000 0.000 0.203 23 D C 1.486 177.789 176.300 0.005 0.000 0.969 23 D CA 1.120 55.123 54.000 0.004 0.000 0.842 23 D CB 0.233 41.035 40.800 0.004 0.000 0.957 23 D HN 0.445 nan 8.370 nan 0.000 0.484 24 I N -1.647 118.926 120.570 0.005 0.000 3.891 24 I HA 0.255 4.425 4.170 0.000 0.000 0.331 24 I C 0.346 176.467 176.117 0.005 0.000 1.406 24 I CA -0.520 60.783 61.300 0.005 0.000 1.139 24 I CB 0.027 38.030 38.000 0.004 0.000 1.056 24 I HN -0.262 nan 8.210 nan 0.000 0.399 25 M N 2.928 122.531 119.600 0.006 0.000 2.217 25 M HA 0.515 4.995 4.480 0.000 0.000 0.352 25 M C 0.579 176.883 176.300 0.007 0.000 1.376 25 M CA 0.134 55.438 55.300 0.007 0.000 1.107 25 M CB 0.654 33.258 32.600 0.008 0.000 1.723 25 M HN 0.272 nan 8.290 nan 0.000 0.461 26 G N 2.768 111.572 108.800 0.007 0.000 2.531 26 G HA2 0.526 4.486 3.960 0.000 0.000 0.281 26 G HA3 0.526 4.486 3.960 0.000 0.000 0.281 26 G C -1.192 173.713 174.900 0.007 0.000 1.382 26 G CA -0.716 44.388 45.100 0.006 0.000 1.045 26 G HN 0.660 nan 8.290 nan 0.000 0.533 27 D N -0.619 119.785 120.400 0.007 0.000 2.619 27 D HA 0.511 5.151 4.640 0.000 0.000 0.241 27 D C -0.501 175.802 176.300 0.005 0.000 1.087 27 D CA -0.476 53.528 54.000 0.007 0.000 0.851 27 D CB 2.493 43.297 40.800 0.008 0.000 1.474 27 D HN 0.116 nan 8.370 nan 0.000 0.478 28 K N 0.052 120.455 120.400 0.005 0.000 2.123 28 K HA 0.631 4.951 4.320 0.000 0.000 0.248 28 K C -0.468 176.132 176.600 0.001 0.000 0.969 28 K CA -0.560 55.728 56.287 0.002 0.000 0.882 28 K CB 1.217 33.718 32.500 0.002 0.000 1.080 28 K HN 0.477 nan 8.250 nan 0.000 0.441 29 T N -1.270 113.283 114.554 -0.001 0.000 2.888 29 T HA 0.725 5.075 4.350 0.000 0.000 0.284 29 T C -0.830 173.865 174.700 -0.008 0.000 1.017 29 T CA -0.782 61.316 62.100 -0.003 0.000 1.022 29 T CB 1.379 70.244 68.868 -0.005 0.000 1.013 29 T HN 0.284 nan 8.240 nan 0.000 0.465 30 V N 1.679 121.587 119.914 -0.010 0.000 3.188 30 V HA 0.701 4.821 4.120 0.000 0.000 0.305 30 V C -1.548 174.534 176.094 -0.020 0.000 1.232 30 V CA -1.139 61.152 62.300 -0.016 0.000 1.043 30 V CB 2.385 34.198 31.823 -0.017 0.000 1.068 30 V HN 1.017 nan 8.190 nan 0.000 0.439 31 R N 2.884 123.369 120.500 -0.025 0.000 2.387 31 R HA 0.679 5.019 4.340 0.000 0.000 0.314 31 R C -0.960 175.324 176.300 -0.028 0.000 0.958 31 R CA -0.362 55.718 56.100 -0.034 0.000 0.846 31 R CB 1.695 31.973 30.300 -0.036 0.000 1.147 31 R HN 0.717 nan 8.270 nan 0.000 0.447 32 V N -0.251 119.647 119.914 -0.025 0.000 2.919 32 V HA 0.560 4.680 4.120 0.000 0.000 0.316 32 V C 0.476 176.569 176.094 -0.002 0.000 1.077 32 V CA -1.488 60.809 62.300 -0.005 0.000 0.977 32 V CB 1.773 33.612 31.823 0.026 0.000 1.039 32 V HN 0.626 nan 8.190 nan 0.000 0.441 33 R N 1.252 121.758 120.500 0.011 0.000 2.566 33 R HA 0.142 4.482 4.340 0.000 0.000 0.273 33 R C 1.438 177.767 176.300 0.048 0.000 0.981 33 R CA 0.594 56.706 56.100 0.020 0.000 1.091 33 R CB 0.489 30.804 30.300 0.025 0.000 0.924 33 R HN 1.018 nan 8.270 nan 0.000 0.411 34 A N 3.460 126.300 122.820 0.034 0.000 1.898 34 A HA -0.192 4.128 4.320 0.000 0.000 0.216 34 A C 1.586 179.252 177.584 0.137 0.000 1.181 34 A CA 1.642 53.712 52.037 0.056 0.000 0.620 34 A CB -0.247 18.755 19.000 0.003 0.000 0.819 34 A HN 0.901 nan 8.150 nan 0.000 0.442 35 D N 0.595 121.055 120.400 0.100 0.000 2.178 35 D HA -0.147 4.493 4.640 0.000 0.000 0.202 35 D C 1.797 178.179 176.300 0.136 0.000 0.974 35 D CA 1.064 55.141 54.000 0.128 0.000 0.841 35 D CB -0.690 40.160 40.800 0.083 0.000 0.953 35 D HN 0.486 nan 8.370 nan 0.000 0.478 36 L N -0.003 121.286 121.223 0.109 0.000 2.027 36 L HA -0.147 4.194 4.340 0.000 0.000 0.206 36 L C 2.886 179.822 176.870 0.110 0.000 1.074 36 L CA 1.339 56.231 54.840 0.087 0.000 0.745 36 L CB -0.936 41.164 42.059 0.068 0.000 0.898 36 L HN 0.201 nan 8.230 nan 0.000 0.433 37 H N -0.191 118.910 119.070 0.050 0.000 2.353 37 H HA -0.285 4.271 4.556 0.000 0.000 0.298 37 H C 2.201 177.588 175.328 0.098 0.000 1.103 37 H CA 2.254 58.335 56.048 0.056 0.000 1.293 37 H CB -0.157 29.634 29.762 0.048 0.000 1.372 37 H HN 0.471 nan 8.280 nan 0.000 0.501 38 H N 0.121 119.210 119.070 0.032 0.000 2.389 38 H HA -0.076 4.480 4.556 0.000 0.000 0.299 38 H C 2.567 177.852 175.328 -0.072 0.000 1.081 38 H CA 1.070 57.104 56.048 -0.024 0.000 1.345 38 H CB 0.162 29.953 29.762 0.048 0.000 1.393 38 H HN 0.341 nan 8.280 nan 0.000 0.520 39 I N 0.745 121.264 120.570 -0.086 0.000 2.163 39 I HA -0.310 3.860 4.170 0.000 0.000 0.243 39 I C 2.181 178.209 176.117 -0.148 0.000 1.085 39 I CA 0.803 62.020 61.300 -0.139 0.000 1.347 39 I CB -0.124 37.844 38.000 -0.054 0.000 1.044 39 I HN 0.317 nan 8.210 nan 0.000 0.408 40 I N 0.536 121.024 120.570 -0.136 0.000 2.233 40 I HA -0.230 3.940 4.170 0.000 0.000 0.243 40 I C 2.484 178.496 176.117 -0.175 0.000 1.093 40 I CA 1.388 62.607 61.300 -0.135 0.000 1.380 40 I CB -1.228 36.700 38.000 -0.121 0.000 1.067 40 I HN 0.160 nan 8.210 nan 0.000 0.413 41 K N 1.409 121.647 120.400 -0.269 0.000 2.059 41 K HA -0.160 4.160 4.320 0.000 0.000 0.212 41 K C 1.982 178.494 176.600 -0.147 0.000 1.050 41 K CA 1.659 57.814 56.287 -0.222 0.000 0.927 41 K CB -0.328 32.037 32.500 -0.224 0.000 0.714 41 K HN 0.298 nan 8.250 nan 0.000 0.447 42 I N -0.269 120.186 120.570 -0.192 0.000 2.333 42 I HA -0.156 4.014 4.170 0.000 0.000 0.246 42 I C 2.282 178.332 176.117 -0.112 0.000 1.106 42 I CA 1.093 62.293 61.300 -0.166 0.000 1.411 42 I CB -0.292 37.558 38.000 -0.250 0.000 1.082 42 I HN 0.234 nan 8.210 nan 0.000 0.420 43 E N 1.378 121.513 120.200 -0.109 0.000 2.077 43 E HA -0.217 4.133 4.350 0.000 0.000 0.193 43 E C 2.098 178.663 176.600 -0.058 0.000 0.989 43 E CA 2.523 58.879 56.400 -0.074 0.000 0.800 43 E CB -0.351 29.310 29.700 -0.065 0.000 0.746 43 E HN 0.536 nan 8.360 nan 0.000 0.452 44 T N -1.548 112.969 114.554 -0.063 0.000 2.777 44 T HA -0.025 4.325 4.350 0.000 0.000 0.266 44 T C 2.066 176.743 174.700 -0.039 0.000 1.040 44 T CA 1.416 63.488 62.100 -0.046 0.000 1.141 44 T CB -0.744 68.095 68.868 -0.048 0.000 0.868 44 T HN 0.227 nan 8.240 nan 0.000 0.444 45 A N 1.778 124.571 122.820 -0.045 0.000 2.019 45 A HA -0.030 4.290 4.320 0.000 0.000 0.219 45 A C 2.427 179.994 177.584 -0.028 0.000 1.164 45 A CA 1.506 53.524 52.037 -0.032 0.000 0.644 45 A CB -0.536 18.444 19.000 -0.033 0.000 0.805 45 A HN 0.570 nan 8.150 nan 0.000 0.449 46 K N -0.943 119.436 120.400 -0.035 0.000 2.044 46 K HA -0.008 4.312 4.320 0.000 0.000 0.204 46 K C 0.508 177.094 176.600 -0.023 0.000 1.045 46 K CA 1.467 57.737 56.287 -0.029 0.000 0.951 46 K CB -0.062 32.418 32.500 -0.034 0.000 0.738 46 K HN 0.540 nan 8.250 nan 0.000 0.443 47 N N -0.319 118.366 118.700 -0.025 0.000 2.282 47 N HA 0.165 4.905 4.740 0.000 0.000 0.240 47 N C -0.818 174.681 175.510 -0.018 0.000 1.182 47 N CA -0.061 52.977 53.050 -0.020 0.000 0.874 47 N CB 1.749 40.224 38.487 -0.021 0.000 1.126 47 N HN 0.231 nan 8.380 nan 0.000 0.516 48 G N -0.273 108.517 108.800 -0.018 0.000 2.730 48 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 48 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 48 G C 0.107 174.997 174.900 -0.016 0.000 1.343 48 G CA -0.650 44.441 45.100 -0.014 0.000 0.826 48 G HN 0.721 nan 8.290 nan 0.000 0.582 49 G N 0.226 109.018 108.800 -0.012 0.000 2.610 49 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 49 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 49 G C -0.385 174.508 174.900 -0.012 0.000 1.309 49 G CA 0.478 45.571 45.100 -0.011 0.000 0.906 49 G HN 2.913 nan 8.290 nan 0.000 0.521 50 N N -2.154 116.540 118.700 -0.011 0.000 2.934 50 N HA 0.461 5.201 4.740 0.000 0.000 0.253 50 N C 0.932 176.436 175.510 -0.010 0.000 1.466 50 N CA -0.123 52.921 53.050 -0.010 0.000 0.858 50 N CB 1.562 40.049 38.487 0.000 0.000 1.459 50 N HN 0.698 nan 8.380 nan 0.000 0.532 51 V N 0.843 120.753 119.914 -0.006 0.000 2.287 51 V HA -0.228 3.892 4.120 0.000 0.000 0.248 51 V C 2.738 178.842 176.094 0.018 0.000 1.053 51 V CA 1.962 64.263 62.300 0.001 0.000 1.027 51 V CB -0.764 31.079 31.823 0.033 0.000 0.646 51 V HN 0.767 nan 8.190 nan 0.000 0.447 52 K N 0.000 120.414 120.400 0.022 0.000 2.032 52 K HA -0.268 4.052 4.320 0.000 0.000 0.209 52 K C 2.211 178.819 176.600 0.013 0.000 1.048 52 K CA 2.112 58.411 56.287 0.020 0.000 0.927 52 K CB -0.240 32.271 32.500 0.019 0.000 0.712 52 K HN 0.537 nan 8.250 nan 0.000 0.441 53 E N -0.094 120.112 120.200 0.009 0.000 2.114 53 E HA -0.213 4.137 4.350 0.000 0.000 0.199 53 E C 1.917 178.521 176.600 0.006 0.000 1.008 53 E CA 1.763 58.166 56.400 0.006 0.000 0.810 53 E CB 0.062 29.763 29.700 0.002 0.000 0.739 53 E HN 0.157 nan 8.360 nan 0.000 0.456 54 V N 0.619 120.535 119.914 0.004 0.000 2.407 54 V HA -0.239 3.881 4.120 0.000 0.000 0.245 54 V C 2.264 178.364 176.094 0.010 0.000 1.041 54 V CA 1.134 63.436 62.300 0.004 0.000 1.040 54 V CB -0.308 31.512 31.823 -0.005 0.000 0.671 54 V HN 0.321 nan 8.190 nan 0.000 0.455 55 M N 0.113 119.722 119.600 0.014 0.000 2.106 55 M HA -0.189 4.292 4.480 0.000 0.000 0.259 55 M C 1.901 178.210 176.300 0.014 0.000 1.068 55 M CA 1.736 57.045 55.300 0.014 0.000 1.100 55 M CB -1.390 31.221 32.600 0.018 0.000 1.351 55 M HN 0.364 nan 8.290 nan 0.000 0.404 56 D N -0.412 119.997 120.400 0.015 0.000 2.084 56 D HA -0.165 4.475 4.640 0.000 0.000 0.196 56 D C 2.021 178.335 176.300 0.023 0.000 0.985 56 D CA 1.091 55.101 54.000 0.018 0.000 0.826 56 D CB -0.418 40.392 40.800 0.015 0.000 0.978 56 D HN 0.471 nan 8.370 nan 0.000 0.456 57 Q N 0.286 120.098 119.800 0.019 0.000 2.061 57 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 57 Q C 2.059 178.078 176.000 0.033 0.000 0.984 57 Q CA 1.724 57.540 55.803 0.022 0.000 0.846 57 Q CB -0.116 28.631 28.738 0.014 0.000 0.902 57 Q HN 0.217 nan 8.270 nan 0.000 0.421 58 A N 0.446 123.285 122.820 0.032 0.000 1.940 58 A HA -0.187 4.134 4.320 0.000 0.000 0.219 58 A C 1.910 179.539 177.584 0.074 0.000 1.176 58 A CA 1.398 53.462 52.037 0.045 0.000 0.631 58 A CB -0.579 18.438 19.000 0.029 0.000 0.814 58 A HN 0.473 nan 8.150 nan 0.000 0.446 59 L N -0.460 120.797 121.223 0.056 0.000 2.209 59 L HA 0.066 4.406 4.340 0.000 0.000 0.207 59 L C 2.130 179.083 176.870 0.137 0.000 1.094 59 L CA 2.163 57.047 54.840 0.073 0.000 0.790 59 L CB -0.550 41.522 42.059 0.021 0.000 0.932 59 L HN 0.572 nan 8.230 nan 0.000 0.447 60 E N -0.428 119.825 120.200 0.088 0.000 2.072 60 E HA -0.222 4.128 4.350 0.000 0.000 0.191 60 E C 1.825 178.470 176.600 0.074 0.000 0.985 60 E CA 1.297 57.742 56.400 0.075 0.000 0.801 60 E CB 0.024 29.750 29.700 0.043 0.000 0.750 60 E HN 0.594 nan 8.360 nan 0.000 0.452 61 E N -0.497 119.744 120.200 0.069 0.000 2.150 61 E HA -0.203 4.147 4.350 0.000 0.000 0.193 61 E C 1.829 178.451 176.600 0.037 0.000 0.985 61 E CA 0.898 57.319 56.400 0.035 0.000 0.814 61 E CB -0.164 29.552 29.700 0.027 0.000 0.752 61 E HN 0.415 nan 8.360 nan 0.000 0.466 62 Y N 1.128 121.422 120.300 -0.010 0.000 2.220 62 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 62 Y C 1.927 177.856 175.900 0.048 0.000 1.129 62 Y CA 1.052 59.167 58.100 0.025 0.000 1.161 62 Y CB -0.088 38.438 38.460 0.110 0.000 0.997 62 Y HN -0.112 nan 8.280 nan 0.000 0.522 63 I N -0.007 120.691 120.570 0.213 0.000 2.252 63 I HA -0.242 3.928 4.170 0.000 0.000 0.245 63 I C 2.656 178.758 176.117 -0.025 0.000 1.102 63 I CA 1.234 62.599 61.300 0.108 0.000 1.385 63 I CB -0.374 37.722 38.000 0.161 0.000 1.064 63 I HN 0.115 nan 8.210 nan 0.000 0.414 64 R N 0.957 121.440 120.500 -0.029 0.000 2.105 64 R HA -0.225 4.116 4.340 0.000 0.000 0.239 64 R C 2.303 178.517 176.300 -0.144 0.000 1.135 64 R CA 1.590 57.652 56.100 -0.064 0.000 0.967 64 R CB -0.050 30.222 30.300 -0.046 0.000 0.861 64 R HN 0.245 nan 8.270 nan 0.000 0.442 65 K N -0.873 119.368 120.400 -0.264 0.000 1.991 65 K HA -0.137 4.183 4.320 0.000 0.000 0.207 65 K C 1.079 177.398 176.600 -0.468 0.000 1.045 65 K CA 1.394 57.399 56.287 -0.471 0.000 0.937 65 K CB 0.039 32.056 32.500 -0.805 0.000 0.720 65 K HN 0.159 nan 8.250 nan 0.000 0.438 66 Y N -0.416 119.710 120.300 -0.291 0.000 2.449 66 Y HA 0.283 4.833 4.550 0.000 0.000 0.254 66 Y C 0.454 176.249 175.900 -0.175 0.000 1.140 66 Y CA 0.080 58.016 58.100 -0.272 0.000 1.272 66 Y CB 0.781 38.967 38.460 -0.458 0.000 1.114 66 Y HN -0.034 nan 8.280 nan 0.000 0.525 67 L N 0.074 121.286 121.223 -0.018 0.000 3.132 67 L HA 0.241 4.581 4.340 0.000 0.000 0.333 67 L C -2.068 174.804 176.870 0.003 0.000 1.293 67 L CA -0.720 54.126 54.840 0.011 0.000 0.809 67 L CB 1.177 43.261 42.059 0.042 0.000 1.244 67 L HN -0.104 nan 8.230 nan 0.000 0.586 68 P HA -0.140 nan 4.420 nan 0.000 0.219 68 P C 0.988 178.287 177.300 -0.002 0.000 1.146 68 P CA 1.143 64.234 63.100 -0.014 0.000 0.808 68 P CB 0.247 31.932 31.700 -0.025 0.000 0.779 69 D N 0.076 120.478 120.400 0.003 0.000 2.133 69 D HA -0.180 4.461 4.640 0.000 0.000 0.195 69 D C 1.470 177.777 176.300 0.012 0.000 0.997 69 D CA 1.249 55.254 54.000 0.007 0.000 0.840 69 D CB -0.168 40.637 40.800 0.009 0.000 0.947 69 D HN 0.192 nan 8.370 nan 0.000 0.452 70 K N 0.171 120.582 120.400 0.018 0.000 2.459 70 K HA 0.127 4.447 4.320 0.000 0.000 0.193 70 K C 1.246 177.861 176.600 0.024 0.000 1.030 70 K CA -0.022 56.280 56.287 0.024 0.000 1.026 70 K CB 0.082 32.604 32.500 0.037 0.000 0.809 70 K HN 0.235 nan 8.250 nan 0.000 0.504 71 L N 0.000 121.234 121.223 0.019 0.000 0.000 71 L HA 0.000 4.340 4.340 0.000 0.000 0.000 71 L CA 0.000 54.850 54.840 0.016 0.000 0.000 71 L CB 0.000 42.067 42.059 0.014 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000